CHEBI:31387 - cetrorelix acetate

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ChEBI Name cetrorelix acetate
ChEBI ID CHEBI:31387
Definition The acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C72H96ClN17O16
Net Charge 0
Average Mass 1491.09000
Monoisotopic Mass 1489.69095
InChI InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1
InChIKey KFEFLCOCAHJBEA-ANRVCLKPSA-N
SMILES CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): GnRH antagonist
A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH).
Application(s): GnRH antagonist
A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH).
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing cetrorelix acetate (CHEBI:31387) has part cetrorelix (CHEBI:59224)
cetrorelix acetate (CHEBI:31387) has role antineoplastic agent (CHEBI:35610)
cetrorelix acetate (CHEBI:31387) has role GnRH antagonist (CHEBI:59229)
cetrorelix acetate (CHEBI:31387) is a acetate salt (CHEBI:59230)
cetrorelix acetate (CHEBI:31387) is a oligopeptide (CHEBI:25676)
IUPAC Name
N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate
Synonym Source
cetrorelix acetate KEGG DRUG
Manual Xrefs Databases
D01685 KEGG DRUG
DB00050 DrugBank
View more database links
Registry Numbers Types Sources
10056468 Beilstein Registry Number Beilstein
145672-81-7 CAS Registry Number ChemIDplus
Last Modified
04 May 2010